44266030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 1 5 10 20 1 1 11 2 10 12 23 3 1 12 1 11 13 24 1 1 17 4 15 18 28 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -2.3506 -3.4813 -4.326 4.0706 -0.0599 1.1973 1.5841 4.0086 -1.3058 -1.8971 -3.3499 -3.6139 -4.1204 1.235 1.9975 -0.0319 3.4774 4.0827 2.8836 -1.034 -1.8064 -1.3959 -4.0161 -4.3006 -3.3905 -5.0684 -0.9293 3.7559 -4.4112 0.8672 5.1502 3.6411 -4.6503 2.9139 3.7228 0.2645 -2.5005 2.1822 1.2737 0.2777 2.0486 -1.4102 -1.4473 -0.5304 -1.1452 -1.3109 -0.0957 1.1038 -0.1487 0.9546 1.6075 1.0157 -0.2651 -1.8742 -1.2912 -0.4549 -2.0822 -1.3945 -0.3181 1.4281 0.8733 2.2018 1.8475 -2.5645 -2.0696 -0.0848 -0.5015 2.9334 -2.8185 2.1242 -0.9037 -0.204 -0.4147 -0.9798 -0.0501 0.4401 -0.3965 0.0052 -0.3125 0.9512 0.5707 -0.3088 0.4809 -0.0871 0.2126 0.2751 0.2907 0.875 -0.4441 -1.0516 1.7982 1.2133 1.434 -1.1332 1.2293 0.9766 0.3795 0.9493 -0.4815 -0.6882 1.0511 1.8514 0.1107 -1.0136 -1.2988 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3722E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.1658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18119814857047627579 10608611 8 18410852204901952937 10616163 171 18266745855584020639 1100329 8 16608851233608636371 11405975 8 18334010562530170618 11471102 20 18412822482367465908 116883 192 18196657298241012100 12500047 106 18411414021083916537 13296908 3 18410575093316635354 13583140 156 17631720681726411835 13675066 3 18201995547157257592 13760787 19 18261115183713256428 14790565 3 18122066670211178676 14965852 173 18410574032965875091 15196674 1 18411136948317010394 15219456 202 18409730668365215983 15375358 24 18341890758024065839 15442244 35 18341334388055494169 1601671 61 18410858776407884540 16945 1 18200872984851499384 17834072 14 18341328920525034266 1813 80 17240206529747285973 18186145 218 17749104474367188566 200 152 17988073517513107167 20281475 54 18408322211155042478 20645477 56 18408887339400863289 20645477 70 18202000988886376014 21267235 1 18412553106160997970 21421861 104 17824818945453173034 21501502 16 18335140942230145623 221490 88 18337678606561786954 23402539 116 17530954809128047876 23559900 14 18339358544650020998 26918003 58 18412257307742376170 296302 2 18335704965878041592 335352 9 18267021656840082479 34934 24 18340761559645617442 4214541 1 18410573981315452273 4921388 177 16660655089065896739 5104073 3 18410291423595494824 543358 83 18338802200018223290 633830 44 17458347441895824722 77779 3 18408324401604220143 81228 2 17981624670903835000 8809292 202 18334577923420234075 9709674 26 18336269045286971331 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 8.99 2.24 0.84 1.09 0.14 0.04 -0.06 0 0.66 -0.07 -0.05 0.01 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 741.439 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 22 34 2 26 16 4 15 23 27 19 33 12 10 21 17 32 25 7 29 28 18 14 3 13 31 11 8 5 24 20 6 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings 19 4 3 1 0 0 0 0 1 2